N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide

C29H38N8O2 — CID 118618350

About N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 118618350) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
• PubChem CID: 118618350
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(NC(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C29H38N8O2/c1-18(2)28(38)32-23-16-31-29(34-27(23)20-17-37(6)24-11-9-8-10-19(20)24)33-22-14-21(30)25(15-26(22)39-7)36(5)13-12-35(3)4/h8-11,14-18H,12-13,30H2,1-7H3,(H,32,38)(H,31,33,34)
• InChIKey: ARCMAPQQVJMWAD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?

The IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide (CID 118618350) is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide.

What is the SMILES notation for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?

The canonical SMILES for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(NC(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?

The InChIKey is ARCMAPQQVJMWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-18(2)28(38)32-23-16-31-29(34-27(23)20-17-37(6)24-11-9-8-10-19(20)24)33-22-14-21(30)25(15-26(22)39-7)36(5)13-12-35(3)4/h8-11,14-18H,12-13,30H2,1-7H3,(H,32,38)(H,31,33,34).

What are the key properties of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide?

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 530.68 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 118618350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).